If someone else is doing an XMCD calculation, it would help if they can
confirm the issue and verify the following solution with WIEN2k 19.1.
The update page [1] shows:
VERSION_19.1: 17.6.2019
...
x_lapw: ... optic.def (case.symma1 and symma2 files instead of symmat1/2)
I did a keyword search for "symma1" and "symma2" in the WIEN12k 19.1
usersguide [2], but I'm not seeing this change reflected there yet.
I performed an XMCD calculation based on [2-5]. When the joint
calculation ended, the xmcd files were empty (having 0 file sizes) and
even though my calculation was done with both spin-polarization and spin
orbit (e.g., "runsp -so ...") it gave me a message that the calculation
failed because of it:
username@computername:~/wiendata/Fe3O4$ x joint -up
8.6u 0.9s 0:09.65 99.5% 0+0k 0+1456io 0pf+0w
username@computername:~/wiendata/Fe3O4$ ls -l *xmcd
-rw-r--r-- 1 username username 0 Sep 9 22:35 Fe3O4.rawxmcd
-rw-r--r-- 1 username username 0 Sep 9 22:35 Fe3O4.xmcd
username@computername:~/wiendata/Fe3O4$ tail -n 1 *.outputjointup
XMCD calculation requires spin-polarized AND spin-orbit setup
If I change a couple lines in joint.f from
if(fname(i-6:i).eq.'mmat1up') then
...
if(fname(i-6:i).eq.'mmat1dn') then
to
if(fname(i-5:i).eq.'mma1up') then
..
if(fname(i-5:i).eq.'mma1dn') then
then it seems to work as the xmcd file sizes become non-zero:
username@computername:~/wiendata/Fe3O4$ cd $WIENROOT/SRC_joint
username@computername:~/WIEN2k/SRC_joint$ wget
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/joint.patch
...
username@computername:~/WIEN2k/SRC_joint$ patch -b joint.f joint.patch
patching file joint.f
username@computername:~/WIEN2k/SRC_joint$ cd ..
username@computername:~/WIEN2k$ ./siteconfig
...
Selection: R
...
Selection: S
...
Which program to recompile? joint
...
Selection: Q
...
username@computername:~/WIEN2k$ cd ~/wiendata/Fe3O4/
username@computername:~/wiendata/Fe3O4$ x joint -up
STOP JOINT DOS END
23.7u 0.9s 0:24.71 99.8% 0+0k 0+6408io 0pf+0w
username@computername:~/wiendata/Fe3O4$ ls -l *xmcd
-rw-r--r-- 1 username username 421314 Sep 9 22:45 Fe3O4.rawxmcd
-rw-r--r-- 1 username username 421396 Sep 9 22:45 Fe3O4.xmcd
username@computername:~/wiendata/Fe3O4$ tail -n 1 *.outputjointup
0.001 0.000
[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17766.html
[4] https://www.youtube.com/watch?v=A8g9RmH7J7g
[5] https://www5.hp-ez.com/hp/calculations/page165
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
